Anissa Nofita Sari, Wira Eka Putra, Muhaimin Rifa'i, Sustiprijatno, Hendra Susanto, Wa Ode Salma, Muhammad Faisal, Arief Hidayatullah, Muhammad Fikri Heikal, Sa'diyatul Rizqie Amaliyah Firdaus
The structural aspect of target protein might become a new insight to evaluate the potencies of multiple compounds for drug discovery. The interaction and the composition of amino acids strongly influence many aspects, including the Coulomb energy of the ligand-protein complex system. Prediction of binding activity and molecular dynamics simulations of Averrhoa bilimbis bioactive compounds for anti-diabetic agents were studied. The study demonstrated that chimanine D and desulphosinigrin have high potential drug-likeness properties to inhibit alpha-glucosidase activity. Further investigation through molecular dynamics simulation on both chimanine D and desulphosinigrin showed a stable pattern during simulation compared to the miglitol as control. These findings suggested that chimanine D or desulphosinigrin have one aspect as a possible anti-diabetic drug candidate. Future analysis, including the dynamic stability of the ligand-protein complex, protein stability during simulation, ligand movement, and ligand confirmation, need to be clarified. © 2023 American Institute of Physics Inc.. All rights reserved.
School of Integrative & Global Majors (SIGMA), University of Tsukuba, Tsukuba, 305-8577, Japan; Department of Biology, Faculty of Mathematics and Natural Sciences, Universitas Negeri Malang, Malang, 65145, Indonesia; Department of Biotechnology, Faculty of Mathematics and Natural Sciences, Universitas Negeri Malang, Malang, 65145, Indonesia; Department of Biology, Faculty of Mathematics and Natural Sciences, Brawijaya University, Malang, 65145, Indonesia; Indonesian Center for Agricultural Biotechnology and Genetic Resources Research and Development, Malang, 65145, Indonesia; Department of Nutrition, Faculty of Public Health, Halu Oleo University, Kendari, Indonesia; Department of Biomedical Sciences, Faculty of Medicine, Universitas Abdurrab, Pekanbaru, 28292, Indonesia